Pathways for resonant energy transfer in oligo(phenylenevinylene)-fullerene dyads:: An atomistic model

Resonant energy transfer in oligo (phenylenevinylene) (OPV n)-N-methylfulleropyrrolidine (MPC60) dyads is studied with the help of atomistic models based on quantum-chemical description of the electronic excitation. Fast energy transfer is found to take place from the oligophenylene to the C60, as a result of presence of multiple pathways involving low-lying excited states of the MPC60 acceptor. energy-transfer rate is found to be in good agreement with experiment for all relevant channels in a multi-centric transition-density approach. The utilization of resonant energy transfer provides an interesting option to direct excitant migration to the interface of the donor and acceptor more rapidly and over longer distances than random hoping of excitons.